7-(2-methylphenyl)-4-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 551112
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-16-5-3-4-6-20(16)17-13-18-15-24(19-7-9-23(2)10-8-19)11-12-26-22(18)21(25)14-17/h3-6,13-14,19,25H,7-12,15H2,1-2H3
• InChIKey: JXUSVGHYZAQDAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(1-methylpiperidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-(1-methylpiperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.774677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7115649
• LogD (pH = 7.4): 1.6985612
• Log P: 3.0076616
• 摩尔折射率: 106.7043 cm^3
• 极化性: 42.543877 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.72
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 2